ACCESSION: MSBNK-Eawag-EQ303903
RECORD_TITLE: Captan; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3039
CH$NAME: Captan
CH$NAME: 1,2,3,6-tetrahydro-N-(trichloromethylthio)phthalimide
CH$NAME: (3aS,7aR)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H8Cl3NO2S
CH$EXACT_MASS: 298.93413
CH$SMILES: N1(C([C@@H]2CC=CC[C@@H]2C1=O)=O)SC(Cl)(Cl)Cl
CH$IUPAC: InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2/t5-,6+
CH$LINK: CAS
133-06-2
CH$LINK: PUBCHEM
CID:18594026
CH$LINK: INCHIKEY
LDVVMCZRFWMZSG-OLQVQODUSA-N
CH$LINK: CHEMSPIDER
18497213
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 149.0234
MS$FOCUSED_ION: PRECURSOR_M/Z 299.9414
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-004i-6900000000-4c259d87d2de22258a2b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.95
57.07 C4H9+ 1 57.0699 1.63
59.9903 CH2NS+ 1 59.9902 0.56
61.9793 CHClN+ 1 61.9792 1.24
63.9948 CH3ClN+ 1 63.9949 -0.05
66.9404 ClS+ 1 66.9404 0.22
69.0699 C5H9+ 1 69.0699 0.77
77.0383 C6H5+ 1 77.0386 -3.07
78.0462 C6H6+ 1 78.0464 -2.07
79.0542 C6H7+ 1 79.0542 0.3
80.9561 CH2ClS+ 1 80.956 0.43
81.0698 C6H9+ 1 81.0699 -0.58
86.0059 C3H4NS+ 1 86.0059 0.16
88.9789 C3H2ClO+ 1 88.9789 0.24
89.0597 C4H9O2+ 1 89.0597 -0.52
89.9743 C2HClNO+ 1 89.9741 1.8
91.0542 C7H7+ 1 91.0542 -0.29
93.9513 CHClNS+ 1 93.9513 0.59
94.9353 CClOS+ 1 94.9353 0.32
95.0492 C6H7O+ 1 95.0491 0.41
95.967 CH3ClNS+ 1 95.9669 0.48
96.0444 C5H6NO+ 1 96.0444 0.1
97.9559 CH2Cl2N+ 1 97.9559 0.3
98.9665 CH4ClOS+ 1 98.9666 -1.31
101.0153 C5H6Cl+ 1 101.0153 0.06
104.0495 C7H6N+ 1 104.0495 0.23
105.0334 C7H5O+ 1 105.0335 -0.58
105.0448 C6H5N2+ 1 105.0447 1.1
105.0573 C7H7N+ 1 105.0573 0.18
106.0652 C7H8N+ 1 106.0651 0.23
107.0491 C7H7O+ 1 107.0491 -0.2
109.0107 C6H5S+ 1 109.0106 0.11
111.0263 C6H7S+ 1 111.0263 0.02
113.0026 C5H4ClN+ 2 113.0027 -1.05
113.0153 C6H6Cl+ 1 113.0153 0.32
114.0106 C5H5ClN+ 1 114.0105 0.85
114.9171 CHCl2S+ 1 114.9171 0.58
115.0309 C6H8Cl+ 1 115.0309 0.14
116.906 CCl3+ 1 116.906 0
119.9669 C3H3ClNS+ 2 119.9669 -0.54
121.0107 C7H5S+ 1 121.0106 0.6
121.9462 C2HClNOS+ 1 121.9462 0.01
122.0185 C7H6S+ 1 122.0185 0.31
125.0153 C7H6Cl+ 1 125.0153 0.05
127.0308 C7H8Cl+ 1 127.0309 -0.51
127.9122 CCl2NS+ 1 127.9123 -0.56
128.0265 C6H7ClN+ 1 128.0262 2.94
129.928 CH2Cl2NS+ 1 129.928 0.45
130.972 C5H4ClS+ 1 130.9717 2.86
131.9669 C4H3ClNS+ 2 131.9669 0.12
134.06 C8H8NO+ 1 134.06 -0.3
136.0216 C7H6NS+ 1 136.0215 0.61
137.0295 C7H7NS+ 1 137.0294 0.94
140.0262 C7H7ClN+ 1 140.0262 0.33
141.0339 C7H8ClN+ 1 141.034 -0.41
143.9673 C5H3ClNS+ 1 143.9669 2.54
144.9748 C5H4ClNS+ 2 144.9747 0.35
144.9874 C6H6ClS+ 1 144.9873 0.58
145.9827 C5H5ClNS+ 2 145.9826 0.72
147.0031 C6H8ClS+ 1 147.003 0.51
147.9619 C4H3ClNOS+ 2 147.9618 0.62
147.9716 C5H4Cl2N+ 2 147.9715 0.2
148.8782 CCl3S+ 1 148.8781 0.47
155.9072 C2Cl2NOS+ 1 155.9072 0.09
156.9875 C7H6ClS+ 1 156.9873 1.05
158.9763 C7H5Cl2+ 1 158.9763 0.24
171.9982 C7H7ClNS+ 1 171.9982 0.09
176.003 C7H8Cl2N+ 1 176.0028 0.73
179.9436 C5H4Cl2NS+ 2 179.9436 0.1
181.923 C4H2Cl2NOS+ 1 181.9229 0.62
203.998 C8H8Cl2NO+ 1 203.9977 1.39
207.9751 C7H8Cl2NS+ 1 207.9749 1.05
235.9699 C8H8Cl2NOS+ 1 235.9698 0.31
263.9648 C9H8Cl2NO2S+ 1 263.9647 0.37
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
53.0387 567.3 1
57.07 3450.4 6
59.9903 1402 2
61.9793 1580.3 2
63.9948 1009.3 1
66.9404 44815.4 81
69.0699 1272.2 2
77.0383 5369.4 9
78.0462 1295.8 2
79.0542 548928.7 999
80.9561 2676.4 4
81.0698 3544.5 6
86.0059 700.4 1
88.9789 731.3 1
89.0597 3175 5
89.9743 900.1 1
91.0542 10790.8 19
93.9513 22803.5 41
94.9353 157366 286
95.0492 26867.3 48
95.967 10080.2 18
96.0444 22987.5 41
97.9559 18215.3 33
98.9665 2925.3 5
101.0153 1553.5 2
104.0495 16645.7 30
105.0334 1445.8 2
105.0448 6275.4 11
105.0573 7775.7 14
106.0652 208416 379
107.0491 12844.4 23
109.0107 15912.7 28
111.0263 19411 35
113.0026 3560.7 6
113.0153 15537.3 28
114.0106 5879.5 10
114.9171 5154.1 9
115.0309 5745.4 10
116.906 9309.5 16
119.9669 1419.8 2
121.0107 3301.4 6
121.9462 1308.1 2
122.0185 1313.7 2
125.0153 59716.5 108
127.0308 9110.6 16
127.9122 941.8 1
128.0265 1066.2 1
129.928 58773.9 106
130.972 5749.3 10
131.9669 20425.5 37
134.06 3801.9 6
136.0216 99996.2 181
137.0295 9179.3 16
140.0262 11651.5 21
141.0339 3459.8 6
143.9673 1139.8 2
144.9748 3777.6 6
144.9874 5778.6 10
145.9827 17317.1 31
147.0031 945.9 1
147.9619 6991.4 12
147.9716 132502.4 241
148.8782 3293.8 5
155.9072 96663.2 175
156.9875 6642.8 12
158.9763 2657.2 4
171.9982 73129.3 133
176.003 2985.2 5
179.9436 170284 309
181.923 7865.1 14
203.998 7039.6 12
207.9751 9433.2 17
235.9699 24005.9 43
263.9648 753.8 1
//
